ArticleJournal of molecular modeling2026
Molecular dynamics study of composition-dependent intermolecular interactions and trigger-bond stability in DNTF/HMX melt-cast explosive mixtures.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextIntermolecular compatibility governs the cohesive and mechanical response of DNTF/HMX melt-cast explosive mixtures, but its composition dependence remains incompletely resolved. Among six mass ratios, 41:59 showed the highest normalized binding energy and cohesive energy density (1.853 × 10
methodsPeriodic DNTF/HMX amorphous models spanning 21:79-71:29 mass ratios were constructed in Materials Studio 2020 and simulated at 298-398 K with COMPASS II. Binding energy, cohesive energy density, radial distribution functions, geometric C-H···O contacts, elastic parameters, and trigger bond length distributions were evaluated. Finite-size effects were assessed using 5120, 10,240 and 20,480 atom models. Representative dimers extracted from the 41:59 trajectory were evaluated using the DMol
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